Classical MD simulations were carried out using the
LAMMPS package [1]}. These simulations were
performed in different ensembles, namely the canonical ensemble
(\(NVT\) , constant temperature, volume, and number of atoms), the
isobaric-isothermal ensemble (\(NPT\) , constant temperature, pressure,
and number of atoms), and the isobaric-isoenthalpic ensemble (\(NPH\) ,
constant pressure, enthalpy, and number of atoms). Temperature and
pressure were kept constant via the Nose-Hoover thermostat and
barostat [2]}, [3]}, respectively. In all simulations,
PBC in the three spatial directions were employed. The integration
of the equations of motion was done via Verlet's algorithm in the
velocity form, choosing a time step of 1 fs. The use of our HDNN
potential in LAMMPS was possible through the library-based
implementation of high-dimensional neural network potentials by
Singraber et al. [4]}
